Binding information for 4bg1_ligand_2_0.mol2(FDBF01101)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bg1_ligand_2_0.mol2 | 4bg1 | 1 | -6.69 | CC[N+]1(CCCC1)C | 8 |
Structure and binding mode of 4bg1_ligand_2_0.mol2(FDBF01101)
Important binding residues for 4bg1_ligand_2_0.mol2(FDBF01101)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bg1 | TYR177 | -2.09 | -1.66 | -3.75 | 2.01 | -1.74 |
| 4bg1 | THR180 | -0.03 | 16.97 | 16.94 | -17.29 | -0.35 |
| 4bg1 | TRP181 | -2.04 | -2.83 | -4.87 | 2.46 | -2.42 |
| 4bg1 | VAL183 | -0.46 | 0.88 | 0.42 | -0.98 | -0.57 |
| 4bg1 | LYS186 | -0.05 | 7.36 | 7.31 | -7.65 | -0.33 |
| 4bg1 | ALA193 | -0.26 | 1.86 | 1.6 | -1.96 | -0.35 |
| 4bg1 | TYR194 | -1.03 | -2.03 | -3.06 | 2.39 | -0.68 |
| 4bg1 | TYR205 | -0.90 | 0.67 | -0.23 | -0.11 | -0.34 |
| 4bg1 | GLY364 | -0.05 | 20.02 | 19.97 | -20.45 | -0.48 |
